Information card for entry 4128169

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: C1O[C@]21C(=O)[C@@]1(C)C(=C[C@@H]2[C@H]2[C@@H]1[C@@H](C)[C@H](C)C(=O)[C@]12OC1)C
• Title of publication: Enantioselective Phenolic α-Oxidation Using H₂O₂ via an Unusual Double Dearomatization Mechanism.
• Authors of publication: McLaughlin, Michael F.; Massolo, Elisabetta; Liu, Shubin; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2645 - 2651
• a: 7.7102 ± 0.0002 Å
• b: 12.109 ± 0.0004 Å
• c: 15.8056 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1475.66 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No